GENERAL INFO
| Title: | //m06l_molsimps/Co_31a_6_ VAC//m06l_molsimps/Co_31a_6_/VAC HS//m06l_molsimps/Co_31a_6_/VAC/HS back Co_31a_6_VAC_HS-b_3e-1m06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196800 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H21CoN5 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1383.93079131 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1383.9307913 | Eh |
Spin
S^2
S**2 before annihilation = 3.7587Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3170 | -0.3066 | 0.4175 | 0.6073 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.4541 | -99.1715 | -140.8635 | 0.6739 | 0.8481 | -2.9419 |
Report data
This HTML file
